2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid

C14H7F2NO2S — CID 107470320

IUPAC2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyUQBPMHDFWMFFMI-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.94
Rot. Bonds2

About 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid

2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470320) has the molecular formula C14H7F2NO2S and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470320
Molecular FormulaC14H7F2NO2S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)sc2c1
InChIInChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19)
InChIKeyUQBPMHDFWMFFMI-UHFFFAOYSA-N
XLogP3.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-(4-bromo-3-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470289
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
CID 39105580
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470389
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(4-carboxyphenyl)-1,3-benzothiazole-5-carboxylic acid
CID 142416097
2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470320) is 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(F)c(F)c3)sc2c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UQBPMHDFWMFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(18)19)6-12(11)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid?
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).